| nr |
titel |
auteur |
tijdschrift |
jaar |
jaarg. |
afl. |
pagina('s) |
type |
| 1 |
A study of the interaction between HIV-1 protease and C2-symmetric inhibitors by computational methods
|
Shi, Shuhua
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 2 |
A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid
|
Tognetti, Vincent
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 3 |
A unified coarse-grained model of biological macromolecules based on mean-field multipole–multipole interactions
|
Liwo, Adam
|
|
2014
|
20 |
8 |
p. 1-15
|
artikel
|
| 4 |
Charge localization and charge transfer in the Bebq2 monomer and dimer
|
Safonov, Andrei A.
|
|
2014
|
20 |
8 |
p. 1-8
|
artikel
|
| 5 |
Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin
|
Soto-Rojo, Rody
|
|
2014
|
20 |
8 |
p. 1-9
|
artikel
|
| 6 |
Computational approaches for evaluating the effect of sequence variations and the intrinsically disordered C-terminal region of the Helicobacter pylori CagA protein on the interaction with tyrosine kinase Src
|
Delgado, Paula
|
|
2014
|
20 |
8 |
p. 1-8
|
artikel
|
| 7 |
Conformational space and vibrational spectra of 2-[(2,4-dimethoxyphenyl)amino]-1,3-thiazolidin-4-one
|
Nowaczyk, Alicja
|
|
2014
|
20 |
8 |
p. 1-9
|
artikel
|
| 8 |
Deformation density and energy decomposition to describe interactions between (η5-C5H5)M and highly reactive molecules C4H4 and (C3H3)−
|
Mousavi, Masoumeh
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 9 |
De novo tertiary structure prediction using RNA123—benchmarking and application to Macugen
|
Eriksson, Emma S. E.
|
|
2014
|
20 |
8 |
p. 1-18
|
artikel
|
| 10 |
Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water
|
Spezia, Riccardo
|
|
2014
|
20 |
8 |
p. 1-9
|
artikel
|
| 11 |
Driving and retarding forces in a chemical reaction
|
Politzer, Peter
|
|
2014
|
20 |
8 |
p. 1-6
|
artikel
|
| 12 |
Dual-inhibitors of STAT5 and STAT3: studies from molecular docking and molecular dynamics simulations
|
Shao, Shengjuan
|
|
2014
|
20 |
8 |
p. 1-17
|
artikel
|
| 13 |
Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics
|
Miličević, Zoran
|
|
2014
|
20 |
8 |
p. 1-11
|
artikel
|
| 14 |
Europium doped zinc sulfide: a correlation between experimental and theoretical calculations
|
Ferrer, Mateus M.
|
|
2014
|
20 |
8 |
p. 1-9
|
artikel
|
| 15 |
Evidence supporting the existence of a NUPR1-like family of helix-loop-helix chromatin proteins related to, yet distinct from, AT hook-containing HMG proteins
|
Urrutia, Raul
|
|
2014
|
20 |
8 |
p. 1-20
|
artikel
|
| 16 |
Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study
|
Selvaraj, Chandrabose
|
|
2014
|
20 |
8 |
p. 1-15
|
artikel
|
| 17 |
External electric field effects on the mechanical properties of the αβ-tubulin dimer of microtubules: a molecular dynamics study
|
Saeidi, H. R.
|
|
2014
|
20 |
8 |
p. 1-7
|
artikel
|
| 18 |
Hydrogen bond coupling in sodium dihydrogen triacetate
|
Ahmed, Ashour A.
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 19 |
Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations
|
Aeksiri, Niran
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 20 |
Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride
|
Molina-Espíritu, Moyocoyani
|
|
2014
|
20 |
8 |
p. 1-13
|
artikel
|
| 21 |
Investigation of the torsional barrier of EDOT using molecular mechanics and DFT methods
|
Durães, Jussara A.
|
|
2014
|
20 |
8 |
p. 1-6
|
artikel
|
| 22 |
Is 1-nitro-1-triazene a high energy density material?
|
Chi, Weijie
|
|
2014
|
20 |
8 |
p. 1-5
|
artikel
|
| 23 |
Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate
|
Zhang, Chao
|
|
2014
|
20 |
8 |
p. 1-8
|
artikel
|
| 24 |
Methyl-methoxylpyrrolinone and flavinium nucleus binding signatures on falcipain-2 active site
|
Omotuyi, Olaposi I.
|
|
2014
|
20 |
8 |
p. 1-14
|
artikel
|
| 25 |
Molecular dynamics studies on the influences of a gradient electric field on the water chain in a peptide nanotube
|
Li, Hui
|
|
2014
|
20 |
8 |
p. 1-11
|
artikel
|
| 26 |
Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base
|
Sobrinho, Antonio Moreira de Cerqueira
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 27 |
Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s
|
Wu, Chaofu
|
|
2014
|
20 |
8 |
p. 1-11
|
artikel
|
| 28 |
On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules
|
Galano, Annia
|
|
2014
|
20 |
8 |
p. 1-12
|
artikel
|
| 29 |
Phonon density of states from the experimental heat capacity: an improved distribution function for solid aluminium using an inverse framework
|
Costa, Éderson D’M.
|
|
2014
|
20 |
8 |
p. 1-6
|
artikel
|
| 30 |
Probing the structural and electronic properties of bimetallic chromium-gold clusters CrmAun (m + n ≤ 6): comparison with pure chromium and gold clusters
|
Lu, Peng
|
|
2014
|
20 |
8 |
p. 1-13
|
artikel
|
| 31 |
Role of pH in structural changes for Pin1 protein: an insight from molecular dynamics study
|
Wang, Yu
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 32 |
Silver- and gold-mediated nucleobase bonding
|
Acioli, Paulo H.
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 33 |
Sodium binding to hH3R and hH4R — a molecular modeling study
|
Wittmann, Hans-Joachim
|
|
2014
|
20 |
8 |
p. 1-11
|
artikel
|
| 34 |
Spectroscopic and quantum mechanical investigation of N,N′-bisarylmalonamides: solvent and structural effects
|
Arsovski, Violeta M.
|
|
2014
|
20 |
8 |
p. 1-16
|
artikel
|
| 35 |
Spin-orbit splitting for inner-shell 2p states
|
Rocha, Alexandre B.
|
|
2014
|
20 |
8 |
p. 1-4
|
artikel
|
| 36 |
Structural insights into selective agonist actions of tamoxifen on human estrogen receptor alpha
|
Chakraborty, Sandipan
|
|
2014
|
20 |
8 |
p. 1-12
|
artikel
|
| 37 |
Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine
|
Yang, Junqing
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 38 |
Study of interaction of human serum albumin with curcumin by NMR and docking
|
Singh, Durg Vijay
|
|
2014
|
20 |
8 |
p. 1-9
|
artikel
|
| 39 |
Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide
|
Ośmiałowski, Borys
|
|
2014
|
20 |
8 |
p. 1-10
|
artikel
|
| 40 |
Substituent effects in 1-nitro-4-substituted bicyclo[2.2.2]octane derivatives: inductive or field effects?
|
Krygowski, Tadeusz M.
|
|
2014
|
20 |
8 |
p. 1-8
|
artikel
|
| 41 |
The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties
|
Viana, Rommel B.
|
|
2014
|
20 |
8 |
p. 1-9
|
artikel
|
| 42 |
Theoretical approach to the innovative mutation of naphthalene 1,2-dioxygenase: a molecular dynamics and docking study
|
Librando, Vito
|
|
2014
|
20 |
8 |
p. 1-9
|
artikel
|
| 43 |
Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane
|
Zhang, Xueli
|
|
2014
|
20 |
8 |
p. 1-11
|
artikel
|
| 44 |
Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces
|
Scott, Andrea Michalkova
|
|
2014
|
20 |
8 |
p. 1-13
|
artikel
|
| 45 |
Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules
|
Derrar, S. N.
|
|
2014
|
20 |
8 |
p. 1-12
|
artikel
|
| 46 |
Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin
|
Pilmé, Julien
|
|
2014
|
20 |
8 |
p. 1-13
|
artikel
|
| 47 |
Tunable electronic properties of ultra-thin boron-carbon-nitrogen heteronanotubes for various compositions
|
Wang, Yue
|
|
2014
|
20 |
8 |
p. 1-8
|
artikel
|
| 48 |
Understanding the thermal [1s,5s] hydrogen shift isomerization of ocimene
|
Chamorro, Eduardo
|
|
2014
|
20 |
8 |
p. 1-8
|
artikel
|
| 49 |
Unzipping of neuronal snare protein with steered molecular dynamics occurs in three steps
|
Tekpinar, Mustafa
|
|
2014
|
20 |
8 |
p. 1-6
|
artikel
|
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